2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane

C30H33F3O — CID 143773009

IUPAC2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C30H33F3O/c1-3-4-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(2)19-34-28/h9-16,18,20,28H,3-8,17,19H2,1-2H3
InChIKeyKYRRWFFPOHDESL-UHFFFAOYSA-N
MW466.59 g/mol
LogP9.05
Rot. Bonds8

About 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane

2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane (PubChem CID 143773009) has the molecular formula C30H33F3O and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
PubChem CID143773009
Molecular FormulaC30H33F3O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C30H33F3O/c1-3-4-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(2)19-34-28/h9-16,18,20,28H,3-8,17,19H2,1-2H3
InChIKeyKYRRWFFPOHDESL-UHFFFAOYSA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
2-[4-(4-butyl-2,3-difluorophenyl)-2-fluorophenyl]-5-ethoxyoxane
CID 126764492
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane (CID 143773009) is 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane is CCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(C)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane?
The InChIKey is KYRRWFFPOHDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O/c1-3-4-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(2)19-34-28/h9-16,18,20,28H,3-8,17,19H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane?
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane has a molecular weight of 466.59 g/mol, XLogP of 9.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane is sourced from PubChem (CID 143773009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).